(5S)-8-methyl-5-(propan-2-yl)nona-6,8-dien-2-one

• ChemBase ID: 129573
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: O=C(C)CC[C@H](/C=C/C(=C)C)C(C)C
• Canonical SMILES: CC(=O)CC[C@@H](C(C)C)/C=C/C(=C)C
• InChI: InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/t13-/m0/s1
• InChIKey: PQDRXUSSKFWCFA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-8-methyl-5-(propan-2-yl)nona-6,8-dien-2-one
• IUPAC Traditional name: (5S)-5-isopropyl-8-methylnona-6,8-dien-2-one
• Synonyms: Solanone

Database IDs

• CAS Number: 1937-54-8
• PubChem SID: 162223863
• PubChem CID: 6451337
• Chemspider ID: 4953808
• Unique Ingredient Identifier: 233MY0C8V7
• Wikipedia Title: Solanone

CALCULATED PROPERTIES

• Acid pKa: 19.63636
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6257174
• LogD (pH = 7.4): 3.6257174
• Log P: 3.6257174
• Molar Refractivity: 62.9676 cm^3
• Polarizability: 24.302942 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true